Self-organizing molecular field analysis: A tool for structure-activity studies

Self-organizing molecular field analysis (SOMFA) is a novel technique for t hree-dimensional quantitative structure-activity relations (3D-QSAR). It is simple and intuitive in concept and avoids the complex statistical tools a nd variable selection procedures favored by other methods. Our calculations show the method to be as predictive as the best 3D-QSAR methods available. Importantly, steric and electrostatic maps can be produced to aid the mole cular design process by highlighting important molecular features. The simp licity of the technique leaves scope for further development, particularly with regard to handling molecular alignment and conformation selection. Her e, the method has been used to predict the corticosteroid-binding globulin binding affinity of the "benchmark" steroids, expanded from the usual 31 co mpounds to 43 compounds. Test predictions have also been performed on a set of sulfonamide endothelin inhibitors.